GENERAL INFO
| Title: | of_TS-2a-muNCR_new_20250715235028 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100030 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H10 | 1.080316 |
| C1 | C3 | 1.387741 |
| C1 | C2 | 1.380111 |
| C2 | C6 | 1.402171 |
| C2 | H4 | 1.081155 |
| C3 | H5 | 1.080755 |
| C3 | C7 | 1.390608 |
| C6 | C11 | 1.441922 |
| C6 | C9 | 1.402678 |
| C7 | C9 | 1.379229 |
| C7 | H8 | 1.079821 |
| C9 | I13 | 2.122260 |
| C11 | H20 | 1.086214 |
| C11 | N12 | 1.293149 |
| N12 | Cu14 | 1.961625 |
| N12 | H23 | 1.105992 |
| N12 | Cu17 | 2.188962 |
| I13 | Cu17 | 2.672259 |
| Cu14 | Cl19 | 2.166802 |
| Cu14 | Cl15 | 2.247192 |
| Cl15 | Cu17 | 2.440433 |
| Cl16 | Cu17 | 2.235698 |
| Cu17 | Cl18 | 2.431399 |
| B21 | H26 | 1.194571 |
| B21 | H27 | 1.196472 |
| B21 | N22 | 1.469140 |
| N22 | H25 | 1.010403 |
| N22 | H24 | 1.010278 |
Solvation input
| CPCM Dielectric | -0.07153349648426Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
| Cu | 1.8600 |
| Cl | 2.3800 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5827.73709896970377 | Eh |
| Nuclear Repulsion | 3347.43676689785116 | Eh |
| Electronic Energy | -9175.09833840562351 | Eh |
| One Electron Energy | -14864.68926143813223 | Eh |
| Two Electron Energy | 5689.59092303250964 | Eh |
| Potential Energy | -11461.74675388652759 | Eh |
| Kinetic Energy | 5634.00965491682291 | Eh |
| Virial Ratio | 2.03438535890399 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -83.938330278 | 88.942975703 | 5.004645425 |
| y | 70.163910460 | -64.062024593 | 6.101885867 |
| z | 94.091170762 | -97.916312074 | -3.825141312 |
| μ [Debye] | 22.291321093 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.73709897 | Eh |
| Dispersion correction | -0.11902373 | Eh |
| Final Single Point Energy | -5827.92728483 | Eh |
| CPCM Dielectric | -0.0715335 | Eh |
| Nuclear Repulsion | 3347.4367669 | Eh |
| Zero point vibrational energy | 0.16338504 | Eh |
| <S^2> | 2.005 | (expected value: 2) |
| Total enthalpy | -5827.74597494 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03785202 | Eh |
| Rotational entropy | 0.01681337 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.07693261 | Eh |
| Final Gibbs free energy | -5827.82196091 | Eh |
Report data
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